CID 121230782

2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2h-pyridin-5-yl]acetic acid

Structural Information

Molecular Formula
C18H20FNO3S
SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(=C(C3)CC(=O)O)S
InChI
InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,11,17,24H,5-10H2,(H,21,22)
InChIKey
HLJDDPUMYDOUGR-UHFFFAOYSA-N
Compound name
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1148 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.12208 171.8
[M+Na]+ 372.10402 177.9
[M-H]- 348.10752 177.2
[M+NH4]+ 367.14862 178.3
[M+K]+ 388.07796 172.5
[M+H-H2O]+ 332.11206 162.9
[M+HCOO]- 394.11300 182.1
[M+CH3COO]- 408.12865 212.3
[M+Na-2H]- 370.08947 168.3
[M]+ 349.11425 172.9
[M]- 349.11535 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.